v0.9.6

abinit · Aug 29, 2023 · 3f7bce8 · 3f7bce8
1 parent 830830d
commit 3f7bce8
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diff --git a/CHANGELOG.rst b/CHANGELOG.rst
@@ -1,4 +1,8 @@
 
+Release 0.9.6:
+
+    * Version compatible with aiida-common-workflows.
+
 Release 0.9.5:
 
     * Force make_dte_inputs to consider the psp to be in LDA
@@ -7,7 +11,7 @@ Release 0.9.5:
 
 Release 0.9.4:
 
-    * Require pymatgen == 2023.7.17
+    * pymatgen == 2023.7.17 is highly recommended.
 
 Release 0.9.3:
 

diff --git a/abipy/core/release.py b/abipy/core/release.py
@@ -13,7 +13,7 @@
 # release.  'dev' as a _version_extra string means this is a development version
 _version_major = 0
 _version_minor = 9
-_version_micro = 4  # use '' for first of series, number for 1 and above
+_version_micro = 6  # use '' for first of series, number for 1 and above
 #_version_extra = 'dev'
 _version_extra = ''  # Uncomment this for full releases
 

diff --git a/abipy/ml/aseml.py b/abipy/ml/aseml.py
@@ -2214,9 +2214,9 @@ def get_energy_step(step: dict) -> float:
 
             from pymatgen.io.vasp.outputs import Vasprun
             vasprun = Vasprun(self.filepath)
-            num_steps = vasprun.ionic_steps
+            num_steps = len(vasprun.ionic_steps)
             if self.traj_range is None: self.traj_range = range(0, num_steps, 1)
-            for istep, step in vasprun.ionic_steps:
+            for istep, step in enumerate(vasprun.ionic_steps):
                 #print(step.keys())
                 if not istep in self.traj_range: continue
                 structure, forces, stress = step["structure"], step["forces"], step["stress"]